methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate

C16H20N2O3 — CID 106541919

IUPACmethyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate
SMILESCCN(CCC(=O)OC)c1nccc2c(OC)cccc12
InChIInChI=1S/C16H20N2O3/c1-4-18(11-9-15(19)21-3)16-13-6-5-7-14(20-2)12(13)8-10-17-16/h5-8,10H,4,9,11H2,1-3H3
InChIKeyFYKJCRBUDICVEL-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.63
Rot. Bonds6

About methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate

methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate (PubChem CID 106541919) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate
PubChem CID106541919
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate
SMILESCCN(CCC(=O)OC)c1nccc2c(OC)cccc12
InChIInChI=1S/C16H20N2O3/c1-4-18(11-9-15(19)21-3)16-13-6-5-7-14(20-2)12(13)8-10-17-16/h5-8,10H,4,9,11H2,1-3H3
InChIKeyFYKJCRBUDICVEL-UHFFFAOYSA-N
XLogP2.63
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate
CID 106541921
2-[2-hydroxyethyl-(5-methoxyisoquinolin-1-yl)amino]ethanol
CID 106541407
2-[(5-methoxyisoquinolin-1-yl)-propylamino]ethanol
CID 106541421
4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid
CID 106535941
N'-(5-methoxyisoquinolin-1-yl)-N-methyl-N'-propylethane-1,2-diamine
CID 106542327
methyl 2-[ethyl-(3-methoxy-3-oxopropyl)amino]pyridine-3-carboxylate
CID 62005155
2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
CID 106536317
2-[(5-methoxyisoquinolin-1-yl)-methylamino]acetic acid
CID 82571004
N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine
CID 106542513
3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile
CID 106536675
methyl 4-[ethyl-(3-methoxy-3-oxopropyl)amino]pyridine-2-carboxylate
CID 66285535
N-hydroxy-5-methoxyisoquinoline-1-carboxamide
CID 82574351

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate?
The IUPAC name of methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate (CID 106541919) is methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate?
The canonical SMILES for methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate is CCN(CCC(=O)OC)c1nccc2c(OC)cccc12.
What is the InChIKey of methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate?
The InChIKey is FYKJCRBUDICVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-18(11-9-15(19)21-3)16-13-6-5-7-14(20-2)12(13)8-10-17-16/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate?
methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate has a molecular weight of 288.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate is sourced from PubChem (CID 106541919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).